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MMsINC code: MMs02125547

Type: Neutral
Formula: C₁₃H₁₃NO₇

SMILES:

OC(=O)c1ccccc1C(=O)NC(CCC(O)=O)C(O)=O

InChI:

InChI=1/C13H13NO7/c15-10(16)6-5-9(13(20)21)14-11(17)7-3-1-2-4-8(7)12(18)19/h1-4,9H,5-6H2,(H,14,17)(H,15,16)(H,18,19)(H,20,21)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.3163 kcal/mol

Physical Properties
Molecular Weight: 295.247 g/mol	logS: -1.57578	SlogP: 0.4326	Reactive groups: 0

Topological Properties
Globularity: 0.188667	Sterimol/B1: 2.31091	Sterimol/B2: 3.97714	Sterimol/B3: 5.79426
Sterimol/B4: 6.08204	Sterimol/L: 13.2157

Surface and Volume Properties
Accessible surface: 503.448	Positive charged surface: 290.018	Negative charged surface: 213.43	Volume: 250.5
Hydrophobic surface: 213.718	Hydrophilic surface: 289.73

Pharmacophoric Properties
Hydrogen bond donors: 7	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02125548
LOPAC-ZINC01704175